Task 38615935

Name hif2a_2_A01_A11_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND9736_0
Workunit 31568079
Created 17 Apr 2026, 17:51:18 UTC
Sent 17 Apr 2026, 17:54:18 UTC
Report deadline 22 Apr 2026, 17:54:18 UTC
Received 17 Apr 2026, 21:25:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627029
Run time 2 hours 47 min 2 sec
CPU time 2 hours 47 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,317.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 412.52 MB
Peak swap size 1.99 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:07:14 (34796): wrapper (7.9.26016): starting
11:07:14 (34796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A11_0.pdb
QB_A01_A11_0.xml
QB_A01_A11.inpcrd
QB_A01_A11_input.yaml
QB_A01_A11.pdb
QB_A01_A11.prmtop
QB_A01_A11_sys.xml
run.bat
run.sh
11:07:25 (34796): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:07:25 (34796): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
14:25:13 (34796): C:/Windows/system32/cmd.exe exited; CPU time 10022.421875
14:25:13 (34796): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 212173027 bytes.
Dumping objects ->
{3835277} normal block at 0x0000023891D91A80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x0000023891D911C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x0000023891D90EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x0000023891D91460, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000023891D91000, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x0000023891E3CC80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835188} normal block at 0x00000238900D6B00, 8 bytes long.
 Data: <    8   > 00 00 0A 90 38 02 00 00 
{3834045} normal block at 0x00000238900D6240, 8 bytes long.
 Data: <Pk&#237;&#145;8   > 50 6B ED 91 38 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000238900E0930, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000238900CAE60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000238900E1BA0, 16 bytes long.
 Data: <8>  8           > 38 3E 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000238900E1AB0, 16 bytes long.
 Data: < >  8           > 10 3E 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000238900DDDF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000238900E1970, 16 bytes long.
 Data: <&#232;=  8           > E8 3D 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000238900E1880, 16 bytes long.
 Data: <&#192;=  8           > C0 3D 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000238900E17E0, 16 bytes long.
 Data: < =  8           > 98 3D 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000238900E1B50, 16 bytes long.
 Data: <p=  8           > 70 3D 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000238900DC7F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000238900E2640, 16 bytes long.
 Data: <h_  8           > 68 5F 0C 90 38 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000238900DDB50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000238900E2140, 16 bytes long.
 Data: <@_  8           > 40 5F 0C 90 38 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000238900E25F0, 16 bytes long.
 Data: < _  8           > 18 5F 0C 90 38 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000238900E25A0, 16 bytes long.
 Data: <&#240;^  8           > F0 5E 0C 90 38 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000238900E20A0, 16 bytes long.
 Data: <&#200;^  8           > C8 5E 0C 90 38 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000238900E2460, 16 bytes long.
 Data: <&#160;^  8           > A0 5E 0C 90 38 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000238900E23C0, 16 bytes long.
 Data: <x^  8           > 78 5E 0C 90 38 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000238900DDC70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000238900E1790, 16 bytes long.
 Data: <P^  8           > 50 5E 0C 90 38 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000238900C5E50, 320 bytes long.
 Data: <    8   p&#220;  8   > 90 17 0E 90 38 02 00 00 70 DC 0D 90 38 02 00 00 
{273} normal block at 0x00000238900E2230, 16 bytes long.
 Data: <P=  8           > 50 3D 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000238900E2370, 16 bytes long.
 Data: <(=  8           > 28 3D 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000238900DD850, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000238900E2550, 16 bytes long.
 Data: < =  8           > 00 3D 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000238900DD490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000238900E1DD0, 16 bytes long.
 Data: <H<  8           > 48 3C 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000238900E1D30, 16 bytes long.
 Data: < <  8           > 20 3C 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000238900E1740, 16 bytes long.
 Data: <&#248;;  8           > F8 3B 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000238900E1E70, 16 bytes long.
 Data: <&#208;;  8           > D0 3B 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000238900E1830, 16 bytes long.
 Data: <&#168;;  8           > A8 3B 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000238900E1920, 16 bytes long.
 Data: < ;  8           > 80 3B 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000238900E21E0, 16 bytes long.
 Data: < &#203;  8           > 00 CB 0D 90 38 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000238900DCB00, 40 bytes long.
 Data: <&#224;!  8    &#204;&#227;&#145;8   > E0 21 0E 90 38 02 00 00 80 CC E3 91 38 02 00 00 
{259} normal block at 0x00000238900E2320, 16 bytes long.
 Data: <`;  8           > 60 3B 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000238900E1A10, 16 bytes long.
 Data: <8;  8           > 38 3B 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000238900DD790, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000238900E1E20, 16 bytes long.
 Data: < ;  8           > 10 3B 0E 90 38 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000238900E3B10, 992 bytes long.
 Data: <    8    &#215;  8   > 20 1E 0E 90 38 02 00 00 90 D7 0D 90 38 02 00 00 
{91} normal block at 0x00000238900DD5B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000238900D61A0, 16 bytes long.
 Data: < &#202;  8           > 20 CA 0D 90 38 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000238900DCA20, 40 bytes long.
 Data: <&#160;a  8   &#176;&#213;  8   > A0 61 0D 90 38 02 00 00 B0 D5 0D 90 38 02 00 00 
{66} normal block at 0x00000238900D6600, 16 bytes long.
 Data: < &#234;&#207;&#235;&#247;           > 80 EA CF EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000238900D6AB0, 16 bytes long.
 Data: <@&#233;&#207;&#235;&#247;           > 40 E9 CF EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000238900D61F0, 16 bytes long.
 Data: <&#248;W&#204;&#235;&#247;           > F8 57 CC EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000238900D6A60, 16 bytes long.
 Data: <&#216;W&#204;&#235;&#247;           > D8 57 CC EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000238900D6290, 16 bytes long.
 Data: <P &#204;&#235;&#247;           > 50 04 CC EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000238900D6920, 16 bytes long.
 Data: <0 &#204;&#235;&#247;           > 30 04 CC EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000238900D65B0, 16 bytes long.
 Data: <&#224; &#204;&#235;&#247;           > E0 02 CC EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000238900D6150, 16 bytes long.
 Data: <  &#204;&#235;&#247;           > 10 04 CC EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000238900D66A0, 16 bytes long.
 Data: <p &#204;&#235;&#247;           > 70 04 CC EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000238900D6EC0, 16 bytes long.
 Data: < &#192;&#202;&#235;&#247;           > 18 C0 CA EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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